epoxiconazole_RR_CONF4_gas

Title:	epoxiconazole_RR_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209746
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H13ClFN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
epoxiconazole_RR_CONF4_gas
Cl	1.287607	-2.610646	0.997393
F	-3.087546	3.213253	1.682966
O	0.023409	-0.340621	-2.569424
N	2.518112	1.335156	-0.423319
N	2.451212	2.578888	0.058299
N	3.540194	1.242355	1.491717
C	0.526581	0.291632	-1.412367
C	0.435675	-1.174459	-1.510344
C	1.862844	0.972269	-1.651431
C	-0.453978	1.048519	-0.585012
C	-0.622670	-1.929564	-0.794458
C	-0.400889	0.987788	0.802600
C	-1.412748	1.847330	-1.194012
C	-0.328774	-2.636219	0.365636
C	-1.933198	-1.948844	-1.256938
C	-1.287089	1.717633	1.576445
C	-2.307886	2.582974	-0.433987
C	3.167278	0.548207	0.448431
C	-1.297914	-3.345864	1.053423
C	-2.914580	-2.653926	-0.580561
C	-2.227239	2.506808	0.942735
C	-2.597516	-3.353408	0.573476
C	3.076759	2.477848	1.204808
H	1.354699	-1.729607	-1.701216
H	1.711029	1.890515	-2.218386
H	2.517276	0.323114	-2.237064
H	0.330331	0.357824	1.294161
H	-1.471353	1.894855	-2.273802
H	-2.180224	-1.400120	-2.154995
H	-1.251525	1.672138	2.656248
H	-3.057315	3.206931	-0.901636
H	3.342695	-0.502796	0.279054
H	-1.037291	-3.880971	1.955915
H	-3.928910	-2.655583	-0.955518
H	-3.359912	-3.904521	1.107159
H	3.209598	3.326718	1.856594

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.735644
F2	C21	1.336838
O3	C7	1.411278
O3	C8	1.409574
N4	C9	1.438514
N4	C18	1.341884
N4	N5	1.335403
N5	C23	1.309962
N6	C23	1.350382
N6	C18	1.307422
C7	C9	1.518558
C7	C10	1.489594
C7	C8	1.472171
C8	C11	1.484173
C8	H24	1.090517
C9	H26	1.092085
C9	H25	1.089799
C10	C12	1.389955
C10	C13	1.388604
C11	C15	1.389872
C11	C14	1.389804
C12	C16	1.384507
C12	H27	1.083130
C13	C17	1.385670
C13	H28	1.082423
C14	C19	1.384153
C15	C20	1.384824
C15	H29	1.081030
C16	C21	1.381401
C16	H30	1.081346
C17	C21	1.381184
C17	H31	1.081509
C18	H32	1.078919
C19	C22	1.385414
C19	H33	1.081090
C20	C22	1.386220
C20	H34	1.081416
C22	H35	1.081569
C23	H36	1.078449

Total SCF energy

	Value	Units
Total Energy	-1455.20359220	Eh
Nuclear Repulsion	2069.14700219	Eh
Electronic Energy	-3524.35059439	Eh
One Electron Energy	-6102.81805668	Eh
Two Electron Energy	2578.46746228	Eh
Potential Energy	-2905.74928243	Eh
Kinetic Energy	1450.54569023	Eh
Virial Ratio	2.00321114
Dispersion correction	-0.021500223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.34545	1.71290	-0.63255
y	-1.03934	0.09303	-0.94631
z	-6.29880	5.57646	-0.72234
μ [Debye]			3.42662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.2035922	Eh
Final Single Point Energy	-1455.22509243
Nuclear Repulsion	2069.14700219	Eh
Dispersion correction	-0.021500223	Eh

Report data

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